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7MCU
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BU of 7mcu by Molmil
Crystal structure of Staphylococcus aureus Cystathionine gamma lyase, Holoenzyme with bound NL2
Descriptor: 5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid, Bifunctional cystathionine gamma-lyase/homocysteine desulfhydrase, CITRATE ANION, ...
Authors:Nuthanakanti, A, Serganov, A, Kaushik, A.
Deposit date:2021-04-02
Release date:2021-06-23
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance.
Science, 372, 2021
7MD8
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BU of 7md8 by Molmil
Crystal structure of Staphylococcus aureus cystathionine gamma lyase holoenzyme Y103N mutant co-crystallized with NL2
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Bifunctional cystathionine gamma-lyase/homocysteine desulfhydrase, GLYCEROL, ...
Authors:Nuthanakanti, A, Serganov, A, Kaushik, A.
Deposit date:2021-04-03
Release date:2021-06-23
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance.
Science, 372, 2021
7MDA
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BU of 7mda by Molmil
Crystal structure of Staphylococcus aureus cystathionine gamma lyase holoenzyme Y103A mutant co-crystallized with NL1
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Bifunctional cystathionine gamma-lyase/homocysteine desulfhydrase, N-[(6-bromo-1H-indol-1-yl)acetyl]glycine, ...
Authors:Nuthanakanti, A, Serganov, A, Kaushik, A.
Deposit date:2021-04-03
Release date:2021-06-23
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance.
Science, 372, 2021
6XDB
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BU of 6xdb by Molmil
Crystal structure of IRE1a in complex with G-6904
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide, Serine/threonine-protein kinase/endoribonuclease IRE1
Authors:Wallweber, H.A, Weiru, W.
Deposit date:2020-06-10
Release date:2021-04-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
6XDF
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BU of 6xdf by Molmil
Crystal structure of IRE1a in complex with G-4100
Descriptor: 4-amino-N-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide, SODIUM ION, Serine/threonine-protein kinase/endoribonuclease IRE1
Authors:Steinbacher, S, Wang, W.
Deposit date:2020-06-10
Release date:2021-04-21
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
6XDD
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BU of 6xdd by Molmil
Crystal structure of IRE1 in complex with G-3053
Descriptor: 4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide, Serine/threonine-protein kinase/endoribonuclease IRE1
Authors:Ackerly-Wallweber, H, Wang, W.
Deposit date:2020-06-10
Release date:2021-04-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
5I3E
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BU of 5i3e by Molmil
Crystal structure of putative Putative deoxyribonuclease-2 from Burkholderia thailandensis, E264
Descriptor: 1,2-ETHANEDIOL, Putative deoxyribonuclease-2
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2016-02-10
Release date:2017-02-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure of acid deoxyribonuclease.
Nucleic Acids Res., 45, 2017
5UNB
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BU of 5unb by Molmil
Crystal structure of putative Putative deoxyribonuclease-2 from Burkholderia thailandensis in complex with copper
Descriptor: 1,2-ETHANEDIOL, COPPER (II) ION, Putative deoxyribonuclease-2
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2017-01-30
Release date:2017-02-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structure of acid deoxyribonuclease.
Nucleic Acids Res., 45, 2017
5JNA
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BU of 5jna by Molmil
Crystal structure for the complex of human carbonic anhydrase IV and topiramate
Descriptor: ACETATE ION, Carbonic anhydrase 4, GLYCEROL, ...
Authors:Chen, Z, Waheed, A, Di Cera, E, Sly, W.S.
Deposit date:2016-04-29
Release date:2017-05-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV.
Eur. Biophys. J., 47, 2018
5KU6
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BU of 5ku6 by Molmil
Crystal structure for the complex of human carbonic anhydrase IV and methazolamide
Descriptor: ACETATE ION, Carbonic anhydrase 4, GLYCEROL, ...
Authors:Chen, Z, Waheed, A, Di Cera, E, Sly, W.S.
Deposit date:2016-07-12
Release date:2017-07-26
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV.
Eur. Biophys. J., 47, 2018
5JNC
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BU of 5jnc by Molmil
Crystal structure for the complex of human carbonic anhydrase IV and 4-aminomethylbenzene sulfonamide
Descriptor: 4-(aminomethyl)benzene-1-sulfonamide, ACETATE ION, Carbonic anhydrase 4, ...
Authors:Chen, Z, Waheed, A, Di Cera, E, Sly, W.S.
Deposit date:2016-04-29
Release date:2017-05-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV.
Eur. Biophys. J., 47, 2018
5JN9
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BU of 5jn9 by Molmil
Crystal structure for the complex of human carbonic anhydrase IV and ethoxyzolamide
Descriptor: 6-ethoxy-1,3-benzothiazole-2-sulfonamide, ACETATE ION, Carbonic anhydrase 4, ...
Authors:Chen, Z, Waheed, A, Di Cera, E, Sly, W.S.
Deposit date:2016-04-29
Release date:2017-05-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV.
Eur. Biophys. J., 47, 2018
7QGY
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BU of 7qgy by Molmil
Human carbonic anhydrase II in complex with 3-((5-(ethoxycarbonyl)-4-methylthiazol-2-yl)(4-sulfamoylphenyl)amino)propanoic acid
Descriptor: 3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoic acid, Carbonic anhydrase 2, ZINC ION
Authors:Paketuryte-Latve, V, Smirnov, A, Manakova, E, Grazulis, S.
Deposit date:2021-12-10
Release date:2022-05-04
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Beta and Gamma Amino Acid-Substituted Benzenesulfonamides as Inhibitors of Human Carbonic Anhydrases.
Pharmaceuticals, 15, 2022
7QGX
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BU of 7qgx by Molmil
Human carbonic anhydrase II in complex with 3-((5-chloro-4-(4-chlorophenyl)thiazol-2-yl)(4-sulfamoylphenyl)amino)propanoic acid
Descriptor: 3-[[5-chloranyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(4-sulfamoylphenyl)amino]propanoic acid, Carbonic anhydrase 2, MALONATE ION, ...
Authors:Paketuryte-Latve, V, Smirnov, A, Manakova, E, Grazulis, S.
Deposit date:2021-12-10
Release date:2022-05-04
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.19 Å)
Cite:Beta and Gamma Amino Acid-Substituted Benzenesulfonamides as Inhibitors of Human Carbonic Anhydrases.
Pharmaceuticals, 15, 2022
5JN8
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BU of 5jn8 by Molmil
Crystal Structure for the complex of human carbonic anhydrase IV and acetazolamide
Descriptor: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, ACETATE ION, Carbonic anhydrase 4, ...
Authors:Chen, Z, Waheed, A, Di Cera, E, Sly, W.S.
Deposit date:2016-04-29
Release date:2017-05-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV.
Eur. Biophys. J., 47, 2018
5HMH
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BU of 5hmh by Molmil
HDM2 in complex with a 3,3-Disubstituted Piperidine
Descriptor: 4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION
Authors:Scapin, G.
Deposit date:2016-01-16
Release date:2016-04-06
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors.
Acs Med.Chem.Lett., 7, 2016
5HMK
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BU of 5hmk by Molmil
HDM2 in complex with a 3,3-Disubstituted Piperidine
Descriptor: E3 ubiquitin-protein ligase Mdm2, {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-3-yl]methanone
Authors:Scapin, G.
Deposit date:2016-01-16
Release date:2016-04-06
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors.
Acs Med.Chem.Lett., 7, 2016
5HMI
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BU of 5hmi by Molmil
HDM2 in complex with a 3,3-Disubstituted Piperidine
Descriptor: E3 ubiquitin-protein ligase Mdm2, SULFATE ION, {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone
Authors:Scapin, G.
Deposit date:2016-01-16
Release date:2016-04-06
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors.
Acs Med.Chem.Lett., 7, 2016
7QGZ
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BU of 7qgz by Molmil
Human carbonic anhydrase II in complex with Methyl 3-((4-methylthiazol-2-yl)(4-sulfamoylphenyl)amino)propanoate
Descriptor: Carbonic anhydrase 2, ZINC ION, methyl 3-[(4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoate
Authors:Paketuryte-Latve, V, Smirnov, A, Manakova, E, Grazulis, S.
Deposit date:2021-12-10
Release date:2022-05-04
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Beta and Gamma Amino Acid-Substituted Benzenesulfonamides as Inhibitors of Human Carbonic Anhydrases.
Pharmaceuticals, 15, 2022
8UVL
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BU of 8uvl by Molmil
Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site
Descriptor: 1,2-ETHANEDIOL, 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide, Serine/threonine-protein kinase/endoribonuclease IRE1
Authors:Kiefer, J.R, Wallweber, H.A, Braun, M.-G, Wei, W, Jiang, F, Wang, W, Rudolph, J, Ashkenazi, A.
Deposit date:2023-11-03
Release date:2024-05-29
Last modified:2024-06-26
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Discovery of Potent, Selective, and Orally Available IRE1 alpha Inhibitors Demonstrating Comparable PD Modulation to IRE1 Knockdown in a Multiple Myeloma Model.
J.Med.Chem., 67, 2024
8FVR
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BU of 8fvr by Molmil
CryoEM structure of E.coli transcription elongation complex
Descriptor: DNA (53-MER), DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ...
Authors:Duan, W, Serganov, A.
Deposit date:2023-01-19
Release date:2023-04-05
Last modified:2024-06-19
Method:ELECTRON MICROSCOPY (2.42 Å)
Cite:Control of transcription elongation and DNA repair by alarmone ppGpp.
Nat.Struct.Mol.Biol., 30, 2023
8FVW
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BU of 8fvw by Molmil
CryoEM structure of E.coli transcription elongation complex bound to ppGpp
Descriptor: DNA (53-MER), DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ...
Authors:Duan, W, Serganov, A.
Deposit date:2023-01-19
Release date:2023-04-05
Last modified:2024-06-19
Method:ELECTRON MICROSCOPY (2.1 Å)
Cite:Control of transcription elongation and DNA repair by alarmone ppGpp.
Nat.Struct.Mol.Biol., 30, 2023
7ZLW
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BU of 7zlw by Molmil
NME1 in complex with ADP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Nucleoside diphosphate kinase A
Authors:Garcia-Saez, I, Iuso, D, Khochbin, S, Petosa, C.
Deposit date:2022-04-15
Release date:2023-08-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Nucleoside diphosphate kinases 1 and 2 regulate a protective liver response to a high-fat diet.
Sci Adv, 9, 2023
7ZL8
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BU of 7zl8 by Molmil
NME1 in complex with succinyl-CoA
Descriptor: Nucleoside diphosphate kinase A, SUCCINYL-COENZYME A
Authors:Garcia-Saez, I, Iuso, D, Khochbin, S, Petosa, C.
Deposit date:2022-04-14
Release date:2023-08-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Nucleoside diphosphate kinases 1 and 2 regulate a protective liver response to a high-fat diet.
Sci Adv, 9, 2023
7ZTK
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BU of 7ztk by Molmil
NME1 in complex with CoA
Descriptor: COENZYME A, Nucleoside diphosphate kinase A
Authors:Garcia-Saez, I, Iuso, D, Khochbin, S, Petosa, C.
Deposit date:2022-05-10
Release date:2023-08-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Nucleoside diphosphate kinases 1 and 2 regulate a protective liver response to a high-fat diet.
Sci Adv, 9, 2023

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数据于2024-06-26公开中

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